commit c90bbd3dce184f13e6550b2cfe68a35f681d2122
parent 7bcf9f7e2cfb3264d20b295e4b31e826e0bda4c0
Author: Vincent Forest <vincent.forest@meso-star.com>
Date: Wed, 9 Feb 2022 11:53:24 +0100
Implement and test shitran_isotope_metadata_find_isotope
Diffstat:
3 files changed, 79 insertions(+), 15 deletions(-)
diff --git a/src/shitran.h b/src/shitran.h
@@ -52,13 +52,16 @@ struct shitran_isotope {
double abundance; /* in ]0, 1] */
double Q296K; /* Partition function at Tref = 296K */
double molar_mass; /* In g */
- size_t molecule; /* Index of the molecule to which the isotope belongs */
+ size_t imolecule; /* Index of the molecule to which the isotope belongs */
int gj; /* State independent degeneracy factor */
int id; /* Unique identifier of the isotope */
};
-#define SHITRAN_ISOTOPOLOGUE_NULL__ {0,0,0,0,0,0}
-static const struct shitran_isotope SHITRAN_ISOTOPOLOGUE_NULL =
- SHITRAN_ISOTOPOLOGUE_NULL__;
+#define SHITRAN_ISOTOPE_NULL__ {0,0,0,0,0,-1}
+static const struct shitran_isotope SHITRAN_ISOTOPE_NULL =
+ SHITRAN_ISOTOPE_NULL__;
+
+#define SHITRAN_ISOTOPE_IS_NULL(Isotope) \
+ ((Isotope)->id == SHITRAN_ISOTOPE_NULL.id)
struct shitran_molecule {
const char* name;
@@ -70,11 +73,8 @@ struct shitran_molecule {
static const struct shitran_molecule SHITRAN_MOLECULE_NULL =
SHITRAN_MOLECULE_NULL__;
-#define SHITRAN_MOLECULE_IS_NULL(Molecule) \
- ( (Molecule)->name == SHITRAN_MOLECULE_NULL.name \
- && (Molecule)->nisotopes == SHITRAN_MOLECULE_NULL.nisotopes \
- && (Molecule)->isotopes == SHITRAN_MOLECULE_NULL.isotopes \
- && (Molecule)->id == SHITRAN_MOLECULE_NULL.id)
+#define SHITRAN_MOLECULE_IS_NULL(Molecule) \
+ ((Molecule)->id == SHITRAN_MOLECULE_NULL.id)
/* Forward declarations */
struct shitran;
@@ -133,13 +133,20 @@ shitran_isotope_metadata_get_molecule
const size_t imolecule, /* Index of the molecule in [0, molecules_count[ */
struct shitran_molecule* molecule);
-/* `molecule' is set to SHITRAN_MOLECULE_NULL if ti molecule id is not found */
+/* `molecule' is set to SHITRAN_MOLECULE_NULL if `molecule_id' is not found */
SHITRAN_API res_T
shitran_isotope_metadata_find_molecule
(struct shitran_isotope_metadata* metadata,
const int molecule_id, /* Unique identifier of the molecule */
struct shitran_molecule* molecule);
+/* `isotope' is set to SHITRAN_ISOTOPE_NULL if `isotope_id' is not found */
+SHITRAN_API res_T
+shitran_isotope_metadata_find_isotope
+ (struct shitran_isotope_metadata* metadata,
+ const int isotope_id, /* Unique identifier of the isotope */
+ struct shitran_isotope* isotope);
+
END_DECLS
#endif /* SHITRAN_H */
diff --git a/src/shitran_isotope_metadata.c b/src/shitran_isotope_metadata.c
@@ -350,7 +350,7 @@ parse_isotope
(struct shitran_isotope_metadata* metadata,
struct txtrdr* txtrdr)
{
- struct shitran_isotope isotope = SHITRAN_ISOTOPOLOGUE_NULL;
+ struct shitran_isotope isotope = SHITRAN_ISOTOPE_NULL;
struct param_desc param_desc = PARAM_DESC_NULL;
struct shitran* shitran = NULL;
char* tk = NULL;
@@ -366,7 +366,7 @@ parse_isotope
line_num = txtrdr_get_line_num(txtrdr);
/* Fetch the index of the molecule to which the isotope belongs */
- isotope.molecule = darray_molecule_size_get(&metadata->molecules);
+ isotope.imolecule = darray_molecule_size_get(&metadata->molecules);
tk = strtok_r(txtrdr_get_line(txtrdr), " \t", &tk_ctx);
param_desc.name = "isotope id";
@@ -703,3 +703,31 @@ error:
goto exit;
}
+res_T
+shitran_isotope_metadata_find_isotope
+ (struct shitran_isotope_metadata* metadata,
+ const int isotope_id, /* Unique identifier of the isotope */
+ struct shitran_isotope* out_isotope)
+{
+ size_t* piisotope = NULL;
+ res_T res = RES_OK;
+
+ if(!metadata || !out_isotope) {
+ res = RES_BAD_ARG;
+ goto error;
+ }
+
+ piisotope = htable_id2entry_find(&metadata->isoid2idx, &isotope_id);
+ if(!piisotope) {
+ *out_isotope = SHITRAN_ISOTOPE_NULL;
+ } else {
+ ASSERT(piisotope < darray_isotope_size_get(&metadata->isotopes));
+ *out_isotope = darray_isotope_cdata_get(&metadata->isotopes)[*piisotope];
+ }
+
+exit:
+ return res;
+error:
+ goto exit;
+}
+
diff --git a/src/test_shitran_isotope_metadata.c b/src/test_shitran_isotope_metadata.c
@@ -80,7 +80,7 @@ isotope_eq(const struct shitran_isotope* i0, const struct shitran_isotope* i1)
return i0->abundance == i1->abundance
&& i0->Q296K == i1->Q296K
&& i0->molar_mass == i1->molar_mass
- && i0->molecule == i1->molecule
+ && i0->imolecule == i1->imolecule
&& i0->gj == i1->gj
&& i0->id == i1->id;
}
@@ -104,12 +104,33 @@ molecule_eq(const struct shitran_molecule* m0, const struct shitran_molecule* m1
}
static void
-test_load(struct shitran* shitran)
+check_molecule_isotopes
+ (struct shitran_isotope_metadata* metadata,
+ const struct shitran_molecule* molecule)
{
+ struct shitran_isotope isotope = SHITRAN_ISOTOPE_NULL;
+ struct shitran_molecule molecule2 = SHITRAN_MOLECULE_NULL;
+ size_t i;
+ CHK(metadata && molecule);
+
+ FOR_EACH(i, 0, H2O.nisotopes) {
+ CHK(shitran_isotope_metadata_find_isotope
+ (metadata, molecule->isotopes[i].id, &isotope) == RES_OK);
+ CHK(!SHITRAN_ISOTOPE_IS_NULL(&isotope));
+ CHK(isotope_eq(&isotope, &molecule->isotopes[i]));
+ CHK(shitran_isotope_metadata_get_molecule
+ (metadata, isotope.imolecule, &molecule2) == RES_OK);
+ CHK(molecule_eq(molecule, &molecule2));
+ }
+}
+static void
+test_load(struct shitran* shitran)
+{
+ struct shitran_isotope isotope = SHITRAN_ISOTOPE_NULL;
+ struct shitran_molecule molecule = SHITRAN_MOLECULE_NULL;
const char* filename = "test_isotope_metadata.txt";
struct shitran_isotope_metadata* metadata = NULL;
- struct shitran_molecule molecule = SHITRAN_MOLECULE_NULL;
FILE* fp = NULL;
size_t nmolecules = 0;
@@ -152,6 +173,14 @@ test_load(struct shitran* shitran)
CHK(shitran_isotope_metadata_find_molecule(metadata, 0, &molecule) == RES_OK);
CHK(SHITRAN_MOLECULE_IS_NULL(&molecule));
+ CHK(shitran_isotope_metadata_find_isotope(NULL, 161, &isotope) == RES_BAD_ARG);
+ CHK(shitran_isotope_metadata_find_isotope(metadata, 161, NULL) == RES_BAD_ARG);
+ CHK(shitran_isotope_metadata_find_isotope(metadata, 0, &isotope) == RES_OK);
+ CHK(SHITRAN_ISOTOPE_IS_NULL(&isotope));
+
+ check_molecule_isotopes(metadata, &H2O);
+ check_molecule_isotopes(metadata, &CO2);
+
CHK(shitran_isotope_metadata_ref_get(NULL) == RES_BAD_ARG);
CHK(shitran_isotope_metadata_ref_get(metadata) == RES_OK);
CHK(shitran_isotope_metadata_ref_put(NULL) == RES_BAD_ARG);
